(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid

C28H33N5O3S — CID 146209188

About (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid

(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid (PubChem CID 146209188) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid
• PubChem CID: 146209188
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid
• SMILES: O=C(N[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(-c2cncs2)c1
• InChI: InChI=1S/C28H33N5O3S/c34-27(22-4-1-3-21(15-22)25-16-29-18-37-25)32-24(28(35)36)11-14-33-13-10-19(17-33)6-8-23-9-7-20-5-2-12-30-26(20)31-23/h1,3-4,7,9,15-16,18-19,24H,2,5-6,8,10-14,17H2,(H,30,31)(H,32,34)(H,35,36)/t19-,24-/m1/s1
• InChIKey: IGUFRDQTZCXNQK-NTKDMRAZSA-N
• XLogP: 4.09
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid?

The IUPAC name of (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid (CID 146209188) is (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid.

What is the SMILES notation for (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid?

The canonical SMILES for (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid is O=C(N[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(-c2cncs2)c1.

What is the InChIKey of (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid?

The InChIKey is IGUFRDQTZCXNQK-NTKDMRAZSA-N. The full InChI is InChI=1S/C28H33N5O3S/c34-27(22-4-1-3-21(15-22)25-16-29-18-37-25)32-24(28(35)36)11-14-33-13-10-19(17-33)6-8-23-9-7-20-5-2-12-30-26(20)31-23/h1,3-4,7,9,15-16,18-19,24H,2,5-6,8,10-14,17H2,(H,30,31)(H,32,34)(H,35,36)/t19-,24-/m1/s1.

What are the key properties of (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid?

(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid has a molecular weight of 519.67 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 146209188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).